Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_Nearest neighbor|Pred_Consensus
1|15421-84-8|2.94|2.54|2.35|2.45
2|154212-59-6|N/A|N/A|3.33|N/A
3|154279-60-4|N/A|2.65|2.47|2.56
4|15433-03-1|2.42|2.62|2.91|2.77
5|15435-29-7|2.06|3.46|2.64|3.05
6|15440-46-7|N/A|1.53|1.95|1.74
7|15440-48-9|N/A|1.73|1.95|1.84
8|15440-51-4|N/A|1.76|1.95|1.86
9|15446-08-9|N/A|1.98|2.05|2.02
10|15457-05-3|1.56|1.71|2.67|2.19
11|15458-87-4|2.20|2.29|2.86|2.58
12|1546-95-8|2.38|2.55|3.24|2.89
13|154619-76-8|4.53|4.35|4.27|4.31
14|154619-86-0|4.41|4.32|4.27|4.30
15|154619-91-7|4.50|4.28|4.21|4.24
16|15467-20-6|2.24|2.23|1.98|2.10
17|154825-97-5|N/A|1.92|1.90|1.91
18|155-41-9|N/A|2.74|2.40|2.57
19|15500-66-0|N/A|N/A|2.81|N/A
20|15503-86-3|3.88|3.87|3.07|3.47
21|15520-10-2|N/A|N/A|1.46|N/A
22|15520-11-3|N/A|2.57|2.19|2.38
23|15523-43-0|1.65|1.79|1.73|1.76
24|1553-34-0|N/A|2.74|2.74|2.74
25|1553-36-2|3.14|3.15|2.75|2.95
26|1553-60-2|1.92|2.20|2.21|2.20
27|15545-38-7|N/A|1.65|1.95|1.80
28|15545-42-3|N/A|1.69|1.95|1.82
29|15545-48-9|1.56|1.78|1.83|1.80
30|1555-58-4|2.19|2.04|1.48|1.76
31|155601-30-2|N/A|N/A|1.46|N/A
32|15574-96-6|2.86|2.81|2.56|2.68
33|15589-31-8|3.20|2.68|2.77|2.72
34|1559-35-9|1.75|1.74|1.55|1.64
35|156-08-1|3.17|2.70|2.70|2.70
36|156-43-4|2.40|2.24|2.26|2.25
37|156-51-4|N/A|N/A|2.69|N/A
38|156-56-9|3.16|2.01|1.93|1.97
39|156-60-5|1.90|1.96|1.93|1.95
40|156-62-7|2.53|N/A|1.96|N/A
41|156052-68-5|N/A|3.27|2.49|2.88
42|1561-48-4|2.86|2.45|1.90|2.18
43|1562-00-1|N/A|1.35|2.39|1.87
44|15622-65-8|N/A|2.70|2.75|2.73
45|15625-89-5|1.72|N/A|2.02|N/A
46|1563-66-2|4.65|3.66|3.48|3.57
47|1563-67-3|N/A|2.54|1.83|2.19
48|15647-08-2|2.27|2.33|2.36|2.35
49|15662-33-6|2.82|3.45|2.97|3.21
50|156755-23-6|N/A|N/A|3.76|N/A
51|15676-16-1|1.54|1.94|2.23|2.08
52|1568-80-5|N/A|2.63|2.39|2.51
53|15686-71-2|N/A|1.55|1.62|1.58
54|15686-83-6|3.08|3.08|2.76|2.92
55|15687-18-0|2.30|2.15|1.97|2.06
56|15687-27-1|2.51|2.18|2.09|2.13
57|1569-01-3|1.67|1.44|1.46|1.45
58|1569-02-4|1.37|1.30|1.49|1.39
59|1570-64-5|N/A|1.91|1.93|1.92
60|15707-23-0|2.31|2.40|2.25|2.33
61|15708-41-5|N/A|2.46|2.18|2.32
62|1571-33-1|1.90|1.69|1.77|1.73
63|1572-55-0|2.36|2.37|2.20|2.29
64|15721-78-5|N/A|1.73|2.10|1.92
65|15730-83-3|1.15|1.53|1.68|1.61
66|157309-18-7|N/A|2.41|2.38|2.40
67|15741-90-9|3.24|2.99|3.46|3.22
68|15743-13-2|2.37|2.69|2.34|2.51
69|1575-61-7|N/A|N/A|2.33|N/A
70|1576-35-8|2.82|2.76|2.02|2.39
71|15763-76-5|N/A|1.62|1.62|1.62
72|157810-81-6|N/A|3.03|2.77|2.90
73|157859-20-6|N/A|N/A|1.10|N/A
74|158062-67-0|N/A|N/A|3.88|N/A
75|1582-09-8|2.24|2.02|1.71|1.86
76|15826-16-1|N/A|2.35|2.12|2.24
77|15826-37-6|N/A|2.81|2.44|2.63
78|15862-11-0|4.00|2.93|2.97|2.95
79|15878-00-9|2.29|2.09|2.25|2.17
80|15878-08-7|2.49|2.44|2.18|2.31
81|15879-93-3|2.89|2.77|2.15|2.46
82|1589-47-5|N/A|1.42|1.33|1.37
83|1589-49-7|1.20|1.33|1.46|1.39
84|15894-70-9|N/A|N/A|2.16|N/A
85|15911-11-2|2.29|2.21|2.38|2.29
86|15911-15-6|2.38|2.38|2.44|2.41
87|15911-16-7|N/A|N/A|2.50|N/A
88|1593-77-7|2.03|2.89|2.43|2.66
89|15932-80-6|2.51|1.90|1.83|1.87
90|159325-45-8|N/A|3.67|2.53|3.10
91|15942-48-0|3.53|3.36|3.28|3.32
92|1596-09-4|2.01|2.04|1.97|2.01
93|1596-84-5|1.28|1.35|1.57|1.46
94|15972-60-8|2.46|2.39|2.32|2.35
95|15980-15-1|1.57|1.64|1.89|1.77
96|15992-13-9|2.45|2.42|2.08|2.25
97|15993-42-7|N/A|N/A|1.97|N/A
98|16006-72-7|2.27|2.25|2.34|2.30
99|16006-73-8|2.27|2.28|2.34|2.31
100|16006-74-9|2.22|2.22|2.34|2.28
101|16006-75-0|2.24|2.24|2.34|2.29
102|160194-28-5|N/A|N/A|1.86|N/A
103|1603-40-3|3.03|2.80|2.66|2.73
104|1603-41-4|2.73|2.57|2.86|2.71
105|16033-21-9|2.51|2.58|2.66|2.62
106|16034-77-8|1.94|1.88|1.89|1.88
107|16051-77-7|1.98|2.00|2.65|2.32
108|16055-33-7|N/A|2.94|2.89|2.92
109|1606-67-3|2.31|1.96|1.89|1.92
110|1606-76-4|2.98|2.97|2.14|2.56
111|16066-38-9|1.78|2.06|2.32|2.19
112|16069-36-6|3.33|3.38|2.72|3.05
113|16071-86-6|N/A|N/A|1.80|N/A
114|16078-71-0|N/A|2.18|2.35|2.27
115|16079-88-2|2.24|2.67|2.67|2.67
116|1609-06-9|N/A|N/A|2.31|N/A
117|1609-47-8|2.28|N/A|1.68|N/A
118|16090-02-1|N/A|N/A|1.89|N/A
119|1610-17-9|2.16|2.43|2.52|2.48
120|1610-18-0|2.65|2.59|2.55|2.57
121|16106-20-0|1.92|2.00|2.65|2.32
122|16110-51-3|N/A|2.81|2.44|2.63
123|16111-62-9|2.53|2.06|2.19|2.13
124|16118-49-3|1.33|2.83|2.92|2.88
125|1613-17-8|N/A|2.23|1.86|2.04
126|16131-53-6|1.80|2.62|3.13|2.87
127|1614-30-8|3.18|3.69|3.06|3.37
128|16142-27-1|N/A|1.76|2.45|2.10
129|16143-18-3|N/A|N/A|3.19|N/A
130|16146-62-6|4.89|3.86|3.73|3.79
131|16150-45-1|N/A|2.31|2.62|2.47
132|161559-33-7|2.04|2.50|2.76|2.63
133|161559-34-8|2.30|2.46|2.79|2.63
134|161599-46-8|N/A|N/A|1.85|N/A
135|1616-88-2|1.03|2.09|1.51|1.80
136|161798-03-4|N/A|N/A|1.75|N/A
137|161967-81-3|N/A|2.17|1.84|2.00
138|16212-28-5|3.40|3.33|2.52|2.93
139|16219-75-3|1.68|1.53|1.49|1.51
140|16219-98-0|3.36|2.51|3.59|3.05
141|16219-99-1|2.84|2.92|2.05|2.49
142|1622-32-8|2.83|2.76|2.85|2.80
143|1622-61-3|N/A|2.55|2.63|2.59
144|1622-62-4|2.88|2.75|2.42|2.59
145|16227-10-4|3.40|2.70|2.79|2.74
146|16227-12-6|3.04|2.60|2.66|2.63
147|1623-14-9|1.90|1.76|1.99|1.87
148|16231-76-8|4.39|4.36|3.50|3.93
149|1624-62-0|N/A|3.00|2.33|2.66
150|16251-77-7|N/A|1.70|1.75|1.73
151|16298-03-6|N/A|N/A|2.25|N/A
152|163000-63-3|2.25|2.14|1.71|1.93
153|1631-28-3|2.42|2.55|3.01|2.78
154|1631-29-4|2.67|2.65|2.58|2.61
155|1631-64-7|4.81|4.80|5.03|4.91
156|16322-14-8|3.02|2.86|2.59|2.72
157|1633-83-6|2.44|2.41|2.67|2.54
158|16338-97-9|2.20|2.63|2.64|2.63
159|16339-04-1|2.02|2.09|2.52|2.31
160|16339-07-4|3.11|3.11|3.59|3.35
161|16339-14-3|3.04|N/A|2.90|N/A
162|16339-16-5|3.75|3.71|2.67|3.19
163|16339-18-7|2.88|3.07|2.37|2.72
164|16339-21-2|1.88|2.07|2.22|2.14
165|1634-04-4|1.34|1.64|2.14|1.89
166|1634-78-2|3.30|3.36|3.29|3.33
167|163515-14-8|N/A|N/A|2.27|N/A
168|16356-11-9|1.30|1.60|1.37|1.48
169|1637-39-4|N/A|N/A|1.85|N/A
170|1638-86-4|N/A|2.55|2.32|2.44
171|163802-53-7|N/A|N/A|1.53|N/A
172|1639-60-7|3.40|3.14|3.00|3.07
173|1639-66-3|2.35|N/A|1.27|N/A
174|16397-70-9|N/A|1.73|1.41|1.57
175|16401-80-2|2.91|2.66|4.36|3.51
176|16409-43-1|1.55|1.51|1.78|1.65
177|16409-45-3|1.42|1.63|1.86|1.74
178|16409-46-4|N/A|2.00|1.18|1.59
179|1641-74-3|N/A|2.10|1.70|1.90
180|16415-12-6|N/A|N/A|1.91|N/A
181|1642-54-2|N/A|2.50|2.03|2.26
182|16423-68-0|N/A|N/A|3.63|N/A
183|1643-20-5|N/A|N/A|2.57|N/A
184|1646-75-9|N/A|N/A|N/A|N/A
185|1646-87-3|5.62|5.18|2.92|4.05
186|1646-88-4|4.05|3.38|2.29|2.83
187|16470-24-9|N/A|N/A|1.89|N/A
188|16484-77-8|2.31|2.43|2.56|2.49
189|1649-18-9|3.13|2.46|3.12|2.79
190|16491-24-0|1.53|1.47|1.25|1.36
191|16499-75-5|3.61|3.92|2.29|3.11
192|16506-27-7|N/A|2.34|3.13|2.74
193|165252-70-0|N/A|2.07|2.33|2.20
194|16529-56-9|N/A|2.90|2.69|2.80
195|1656-48-0|1.64|1.78|2.51|2.14
196|16568-02-8|2.50|2.52|1.56|2.04
197|16568-66-4|2.41|1.98|2.17|2.07
198|16587-71-6|1.55|1.59|2.40|2.00
199|16588-06-0|1.89|1.83|2.20|2.01
200|16588-67-3|3.03|2.82|2.64|2.73
201|16590-41-3|N/A|2.76|2.79|2.77
202|16595-80-5|2.63|3.23|3.24|3.23
203|16607-80-0|2.06|2.43|2.41|2.42
204|1663-35-0|1.42|N/A|1.95|N/A
205|1663-39-4|N/A|1.64|2.44|2.04
206|16637-86-8|3.04|3.11|3.15|3.13
207|1665-48-1|2.46|3.02|3.33|3.17
208|16655-82-6|4.12|3.92|3.22|3.57
209|16671-87-7|3.39|3.39|2.63|3.01
210|16671-88-8|3.33|3.40|2.85|3.13
211|16672-39-2|1.67|1.81|1.66|1.74
212|16672-87-0|1.63|1.99|1.95|1.97
213|1668-19-5|3.28|3.15|2.90|3.03
214|167004-78-6|N/A|3.27|2.62|2.94
215|16709-30-1|2.90|3.16|3.62|3.39
216|1671-49-4|N/A|1.67|1.56|1.61
217|16712-64-4|1.79|1.90|2.89|2.40
218|16714-68-4|2.42|2.19|2.07|2.13
219|16715-77-8|0.92|1.88|1.87|1.87
220|167375-26-0|N/A|N/A|2.52|N/A
221|1675-54-3|1.41|1.72|2.66|2.19
222|16752-77-5|4.04|3.61|3.62|3.62
223|16768-69-7|1.96|1.98|2.18|2.08
224|16773-42-5|2.09|2.79|1.84|2.31
225|16777-42-7|N/A|2.28|2.22|2.25
226|1680-21-3|2.71|2.73|2.41|2.57
227|168152-66-7|N/A|N/A|2.00|N/A
228|168152-67-8|N/A|N/A|2.00|N/A
229|168152-68-9|N/A|N/A|2.52|N/A
230|168152-70-3|N/A|N/A|2.52|N/A
231|168152-71-4|N/A|N/A|2.98|N/A
232|168152-72-5|N/A|N/A|2.00|N/A
233|168152-73-6|N/A|N/A|2.00|N/A
234|168152-74-7|N/A|N/A|2.00|N/A
235|168152-75-8|N/A|N/A|2.00|N/A
236|168152-76-9|N/A|N/A|3.75|N/A
237|168152-77-0|N/A|N/A|2.52|N/A
238|168152-78-1|N/A|N/A|2.52|N/A
239|168152-79-2|N/A|N/A|2.00|N/A
240|168152-80-5|N/A|N/A|2.30|N/A
241|168152-81-6|N/A|N/A|2.00|N/A
242|168152-82-7|N/A|N/A|2.30|N/A
243|168152-83-8|N/A|N/A|2.00|N/A
244|168152-84-9|N/A|N/A|2.00|N/A
245|168152-85-0|N/A|N/A|2.00|N/A
246|168152-86-1|N/A|N/A|2.52|N/A
247|168152-87-2|N/A|N/A|2.00|N/A
248|168152-88-3|N/A|N/A|2.00|N/A
249|168152-89-4|N/A|N/A|3.75|N/A
250|168152-90-7|N/A|N/A|2.52|N/A